Three Ln(III)-2,3,5-trichlorobenzoate coordination polymers (Ln = Tb,Ho and Er): Syntheses,structures and magnetic properties

Three novel lanthanide polymers, [Ln(III)(L)₃EtOH]_n (Ln = Tb(1), Ho(2), Er(3), HL = 2,3,5-trichlorobenzoic acid), have been solvothermal synthesized and characterized by single-crystal X-ray diffraction, infrared spectroscopy and element analyses. The three polymers crystallize in triclinic space group P-1. The Ln(III) ions are in turn bridged by double and quadruple carboxylate of L⁻ ligands to form one-dimensional (1D) chains. Magnetic studies reveal that polymer 1 demonstrates dominant ferromagnetic behavior, polymer 2 shows antiferromagnetic behavior, and polymer 3 present spin-canting behavior.     

Chaotic mixing behavior of non-Newtonian fluid intensified by multilayer rigid-flexible impeller induced flow field interface instability

The traditional multilayer rigid impeller has large dead zone for the mixing of pseudoplastic non-Newtonian fluid, stable flow field interface and low mixing efficiency. A method for enhancing the chaotic mixing of non-Newtonian fluid by multilayer rigid-flexible impeller induced flow field interface instability was proposed. In the experiment, sodium carboxymethylcellulose was used as the non-Newtonian fluid system. The power characteristics were measured by the torque sensor. The mixing time was determined by the acid-base neutralization and decolorization method. The largest Lyapunov exponents were calculated by using Matlab software programming. The chaotic characteristics and mixing performance in the mixing process are analyzed. The results show that when the combination mode was RF-(PBTD+PBTD+DT), the impeller arrangement mode θ=60°, and the flexible sheet length installation ratio r=0.8, 1.2, the degree of chaos was higher and the mixing performance was better. Multilayer rigid-flexible impeller can generate multiple spiral flows, and realize the flow field interface instability under the disturbance frequency difference of the flexible sheet between the layers, the stirring dead zone was reduced, and the system enters a chaotic state at a lower speed (when the multilayer rigid-flexible impeller system N>88 r/min, LLE>0; when the multilayer rigid impeller system N>125 r/min, LLE>0). At the same speed, the mixing rate and power per unit volume of the multilayer rigid-flexible combined impeller are higher than that of the multilayer rigid impeller, but the mixing energy per unit volume is approximately the same.     

Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor

Virtual screening uses computer based methods to discover new ligands on the basis of biological structures. Among all virtual screening methods structure based docking has received considerable attention. In an attempt to identify new ligands as urease inhibitors, structure-based virtual screening (SBVS) of an in-house database of 10,000 organic compounds was carried out. The X-ray crystallographic structure of Bacillus pasteurii (BP) in complex with acetohydroxamic acid (PDB Code 4UBP) was used as a protein structure. As a starting point, ~10,000 compounds of our in-house database were analyzed to check redundancy and the compounds found repeated were removed from the database. Finally 6993 compounds were docked into the active site of BP urease using GOLD and MOE-Dock software. A remarkable feature of this study was the identification of monastrol, a well-known KSP inhibitor already in clinical trials, as a novel urease inhibitor. The hits identified were further evaluated by molecular docking and on examination of the affinity predictions, twenty-seven analogs of monastrol were synthesized by a multicomponent Biginelli reaction followed by their in vitro screening as urease inhibitors. Finally twelve compounds were identified as new urease inhibitors. The excellent in vitro activity suggested that these compounds may serve as viable lead compounds for the treatment of urease related problems.     

Coating nanodiamonds with biocompatible shells for applications in biology and medicine

Use of nanodiamonds (NDs) as nontoxic nanoparticles for biological imaging, sensing, and drug delivery is expanding rapidly. The interest in NDs is triggered by their unique combination of optical properties. ND can accommodate nitrogen-vacancy color centers which provide stable fluorescence without photobleaching or photoblinking and their electronic structure is very sensitive to magnetic and electric fields. The limited options to control ND properties during synthesis or by direct surface functionalization leave room to be improved upon by employing surface coatings engineered precisely for a particular application. The major disadvantages of unmodified NDs are their limited colloidal stability and tendency to non-specifically adsorb biomolecules. This review aims to summarize recent advances in coating NDs (namely with silica and polymer shells), which addresses these disadvantages and enables the use of NDs in biological applications such as targeting of specific cells, drug delivery, and biological imaging.     

Low voltage bipolar resistive switching in self-assembled PVDF nanodot network in capacitor like structures on Au/Cr/Si with Hg as a top electrode

In this letter, resistive switching phenomena in self-assembled nanodot network of Polyvinylidene fluoride (PVDF) polymer in a capacitor geometry of Hg/PVDF/Au/Cr/Si is investigated. A stable & bipolar resistive switching with a set voltage ranging from 0.35 V to 0.9 V & reset voltage with a range of −0.08 V to −0.25 V is detected. A practical resistance ratio between HRS and LRS of 10–25 may have great potential in organic memories. Possible mechanism for the bipolar switching is discussed with the filament type conduction mechanism. Furthermore, the low voltage switching is elucidated with the high current density associated filament formation and it is explicated using the parallel resistor model.     

One-pot synthesis of PdBi/reduced graphene oxide catalyst under microwave irradiation used for formic acid electrooxidation

The Pd and PdBi nanoparticles dispersed on the reduced graphene oxide (Pd/rGO and PdBi/rGO) have been synthesized through one-pot reaction under the irradiation of microwave and the obtained composites have been characterized by transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy, and their electrocatalytic activities have also been evaluated. It is found that the PdBi_0.05/rGO catalyst exhibits higher activity and better stability toward formic acid electrooxidation compared with Pd/C and Pd/rGO. The excellent electrocatalytic performance indicates that the addition of appropriate amount of Bi can greatly enhance the activity and stability of Pd catalysts for the formic acid oxidation.     

A theoretical study on the charge transport properties of DNA

The charge transport properties of DNA are studied by the first-principle simulation to discuss the possibility of applying DNA to molecular wire. Both the hopping model and band-like model are introduced. By using hopping model, the theoretical hole mobilities calculated by Marcus theory between the same bases in DNA are 5.6 × 10⁻³, 4.1 × 10⁻², 2.0 × 10⁻² and 1.2 × 10⁻⁴ cm²V⁻¹s⁻¹ for T-T, A-A, C-C and G-G; and the calculated electron mobilities are 5.3 × 10⁻⁸, 1.5 × 10⁻⁴, 8.1 × 10⁻⁷ and 7.5 × 10⁻¹⁰ cm²V⁻¹s⁻¹ for T-T, A-A, C-C and G-G, respectively. And the charge transport for both holes and electrons between different bases exhibits directivity. By using band-like model, we calculated the band width of DNA with double helix structure and bilinear structure to investigate which structure will facilitate to the charge transport. We found that the band width of DNA increased when DNA transforming from the double helix structure to the bilinear structure, which means DNA with the bilinear structure possesses better charge transport properties. This research sheds a light on the molecular design for the molecule serving as the molecular wire.     

Improving the fill factor of N2200-based all polymer solar cells by introducing EPPDI as a solid additive

A cheap and commercially available small molecule (namely EPPDI) is introduced to the active layer of N2200-based all polymer solar cells as a solid additive. EPPDI at the optimal ratio can improve the D-A nano-scale morphology and reduce trap density of the active layer by filling morphological spaces. As a result, the photovoltaic performance of the resulting devices based on PF2:N2200 are increased from 6.28% to 7.03% with significantly enhanced fill factor. This work demonstrates a facile approach for improving the performance of all polymer solar cells.     

A novel intramolecular charge transfer blue fluorophor for high color stability hybrid di-chromatic white organic light-emitting diodes

A novel intramolecular charge transfer (ICT) based blue fluorophor, 5,11-di(40-dimesitylboronphenyl)indolo[3,2-b]carbazole(DDBICZ), possessing a high fluorescent quantum yield of 0.52, a high triplet energy level (2.59 eV), and an intriguing bipolar charge transporting ability, was used as a highly efficient blue fluorophor and a host for a yellow phosphor. Doping a yellow phosphor(bis(2-(3-trifluoromethyl-4-fluorophenyl)-4-methylquinolyl)(acetyl-acetonate)iridium(III) (Ir(ffpmq)₂(acac)) in the host DDBICZ, a simplified fluorescence/phosphorescence (F/P)-based hybrid white organic light-emitting diode (WOLED) with a symmetrical BYB-EML of DDBICZ (10 nm)/DDBICZ: 6 wt% Ir(ffpmq)₂(acac) (10 nm)/DDBICZ (10 nm) is demonstrated. The hybrid WOLED exhibits excellent high color stability and good color quality. Under wide operating voltage range from 5 V to 10 V, the Commission Internationale de L'Eclairage (CIE) coordinates of the hybrid WOLED only change from (0.35, 0.36) to (0.34, 0.35), with a high color rending index (CRI) of 79–81. The high color stability is due to the fact that the BYB-EML effectively offsets the change of emission intensity from different emitters caused by the shift of carrier recombination zone with the increase of voltage. In addition, the hybrid WOLED also reveals a considerable current efficiency of 24.4 cd/A. These results demonstrate that efficient F/P hybrid WOLEDs with high color stability could be achieved by such simple BYB-EML structure using single-dopant strategy.